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Optimization algorithm for the generation of ONCV pseudopotentials
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We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder–Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.
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“All the tested PSP libraries are based on the generalized gradient approximation (GGA) for the exchangecorrelation functional of Perdew, Burke and Ernzerhof (PBE) [8] and they include the three main pseudization approaches [12]: norm-conserving (NC) [13], ultrasoft (US) [14] and projector-augmented wave (PAW) [15].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [13]
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Metadata
- Authors
- Schlipf, M., & Gygi, F.
- Affiliations
- University of California, Davis (US)
- Corresponding author
- Schlipf, Martin
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2015-11
- Volume
- 196
- Pages
- 36-44
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W1695703141
- Cited by
- 1,300
- References
- 27
- Citations by year
- 2026: 145 · 2025: 193 · 2024: 158 · 2023: 147 · 2022: 155 · 2021: 141 · 2020: 120 · 2019: 109 · 2018: 80 · 2017: 39 · 2016: 11 · 2015: 2
- FWCI
- 22.33
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- Computer Physics Communications (publishedVersion, cc-by)
- arXiv (Cornell University) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Office of Science (DE-AC02-06CH11357)
- Argonne National Laboratory
- U.S. Department of Energy (DOE-BES DE-SC0008938)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- norm-conserving pseudopotentials, Nelder-Mead algorithm, quality function, FLAPW, FLEUR, periodic table
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
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